(1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide

C21H25N5O5 — CID 163429376

IUPAC(1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
SMILESCC[C@@]12CN(C(=O)NC)[C@@H]([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@@H]2O
InChIInChI=1S/C21H25N5O5/c1-4-21-11-26(19(29)22-3)14(15(21)27)18(31-21)25-10-12(2)16(24-20(25)30)23-17(28)13-8-6-5-7-9-13/h5-10,14-15,18,27H,4,11H2,1-3H3,(H,22,29)(H,23,24,28,30)/t14-,15+,18-,21+/m1/s1
InChIKeyMLTNEULKZRYSIZ-ONHLAKKPSA-N
MW427.46 g/mol
LogP0.87
Rot. Bonds4

About (1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide

(1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide (PubChem CID 163429376) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is (1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
PubChem CID163429376
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name(1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
SMILESCC[C@@]12CN(C(=O)NC)[C@@H]([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@@H]2O
InChIInChI=1S/C21H25N5O5/c1-4-21-11-26(19(29)22-3)14(15(21)27)18(31-21)25-10-12(2)16(24-20(25)30)23-17(28)13-8-6-5-7-9-13/h5-10,14-15,18,27H,4,11H2,1-3H3,(H,22,29)(H,23,24,28,30)/t14-,15+,18-,21+/m1/s1
InChIKeyMLTNEULKZRYSIZ-ONHLAKKPSA-N
XLogP0.87
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[(1S,3R,4R,7S)-5-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 163695908
N-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 53342627
N-[1-[(1S,3R,4R,6R,7S)-1-(deuteriomethyl)-7-hydroxy-5,6-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 140608132
N-[1-[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 85419277
N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 163658840
1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one
CID 159942381
N-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 135315756
N-[1-[6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 58060700
N-[1-[(1S,3R,4R,7S)-5-[6-(dimethylamino)pyrimidin-4-yl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 163429897
4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 130474583
N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 163658837
N-[1-[(1R,3R,4S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 88935647

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide?
The IUPAC name of (1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide (CID 163429376) is (1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide.
What is the SMILES notation for (1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide?
The canonical SMILES for (1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide is CC[C@@]12CN(C(=O)NC)[C@@H]([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@@H]2O.
What is the InChIKey of (1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide?
The InChIKey is MLTNEULKZRYSIZ-ONHLAKKPSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-4-21-11-26(19(29)22-3)14(15(21)27)18(31-21)25-10-12(2)16(24-20(25)30)23-17(28)13-8-6-5-7-9-13/h5-10,14-15,18,27H,4,11H2,1-3H3,(H,22,29)(H,23,24,28,30)/t14-,15+,18-,21+/m1/s1.
What are the key properties of (1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide?
(1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide is sourced from PubChem (CID 163429376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).